Information card for entry 4303557

Structure parameters

• Formula: C83 H84 Cl2 F12 Fe2 P6
• Calculated formula: C82.5 H82 Cl F12 Fe2 P6
• Title of publication: Topological Dependence of the Magnetic Exchange Coupling in Arylethynyl-Bridged Organometallic Diradicals Containing [(η2-dppe)(η5-C5Me5)FeIII]+ Fragments
• Authors of publication: Frédéric Paul; Arnaud Bondon; Grégory da Costa; Floriane Malvolti; Sourisak Sinbandhit; Olivier Cador; Karine Costuas; Loic Toupet; Marie-Laure Boillot
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10608 - 10624
• a: 13.1083 ± 0.0005 Å
• b: 19.939 ± 0.0006 Å
• c: 29.6231 ± 0.0009 Å
• α: 90°
• β: 92.21 ± 0.003°
• γ: 90°
• Cell volume: 7736.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1437
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 0.611
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No